GENERAL INFO

Title: 000082756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 1 O 8
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1085.80179120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9687 -0.7152 -1.8582 6.2920

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7790 -119.1968 -112.1043 5.5846 11.0038 -12.8799

JOB |

Energies

Energy Value Units
SCF Done: -1085.80174600 Eh
Zero-point correction 0.305302 Eh
Thermal correction to Energy 0.327808 Eh
Thermal correction to Enthalpy 0.328752 Eh
Thermal correction to Gibbs Free Energy 0.252469 Eh
Sum of electronic and zero-point Energies -1085.496444 Eh
Sum of electronic and thermal Energies -1085.473938 Eh
Sum of electronic and thermal Enthalpies -1085.472994 Eh
Sum of electronic and thermal Free Energies -1085.549277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8310 -2.2232 -0.8052 6.2922

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5301 -116.9837 -119.7973 -2.1550 16.7261 -9.8673

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